MMsINC Database Search


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MMsINC code: MMs00975737

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(ccc2nc3)C)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C25H20FN3O/c1-3-30-20-11-5-17(6-12-20)24-22-15-27-23-13-4-16(2)14-21(23)25(22)29(28-24)19-9-7-18(26)8-10-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.084 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -7.51568	SlogP: 6.08692	Reactive groups: 0

Topological Properties
Globularity: 0.0248558	Sterimol/B1: 3.12872	Sterimol/B2: 3.28008	Sterimol/B3: 5.99876
Sterimol/B4: 6.23405	Sterimol/L: 18.8545

Surface and Volume Properties
Accessible surface: 661.005	Positive charged surface: 381.393	Negative charged surface: 269.762	Volume: 380.375
Hydrophobic surface: 592.624	Hydrophilic surface: 68.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.